2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid

C6H9FO4S — CID 84773875

IUPAC2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CC1F
InChIInChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-4(5)1-6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyPZLNJEVGNWTRKW-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.16
Rot. Bonds2

About 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid

2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid (PubChem CID 84773875) has the molecular formula C6H9FO4S and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid
PubChem CID84773875
Molecular FormulaC6H9FO4S
Molecular Weight196.20 g/mol
Exact Mass196.02
IUPAC Name2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CC1F
InChIInChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-4(5)1-6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyPZLNJEVGNWTRKW-UHFFFAOYSA-N
XLogP-0.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid (CID 84773875) is 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)CC1F.
What is the InChIKey of 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid?
The InChIKey is PZLNJEVGNWTRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO4S/c7-5-3-12(10,11)2-4(5)1-6(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid?
2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid has a molecular weight of 196.20 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetic acid is sourced from PubChem (CID 84773875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).